(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine

C24H25ClN4O3 — CID 172850169

IUPAC(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine
SMILESNCCc1ccc(Cl)cc1.[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H15N3O3.C8H10ClN/c17-14(18)11-7-4-8-12(9-11)15(20)19-13(16(21)22)10-5-2-1-3-6-10;9-8-3-1-7(2-4-8)5-6-10/h1-9,13H,(H3,17,18)(H,19,20)(H,21,22);1-4H,5-6,10H2/t13-;/m1./s1
InChIKeyXYOHLRQCTGINHH-BTQNPOSSSA-N
MW452.94 g/mol
LogP3.37
Rot. Bonds7

About (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine

(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine (PubChem CID 172850169) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound Name(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine
PubChem CID172850169
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine
SMILESNCCc1ccc(Cl)cc1.[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H15N3O3.C8H10ClN/c17-14(18)11-7-4-8-12(9-11)15(20)19-13(16(21)22)10-5-2-1-3-6-10;9-8-3-1-7(2-4-8)5-6-10/h1-9,13H,(H3,17,18)(H,19,20)(H,21,22);1-4H,5-6,10H2/t13-;/m1./s1
InChIKeyXYOHLRQCTGINHH-BTQNPOSSSA-N
XLogP3.37
TPSA142.29 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine
CID 172846571
4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
CID 172773145
4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
CID 172681665
2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate
CID 11811639
(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
CID 11222781
2-[(3-amino-4-chlorobenzoyl)amino]-2-phenylacetic acid
CID 61157313
3-(2-aminoethyl)-N-[(1R)-1-phenylethyl]benzamide
CID 107863937
3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride
CID 70066248
N-[2-[[amino(phenyl)methylidene]amino]-2-oxo-1-phenylethyl]-4-chlorobenzamide
CID 121264156
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
CID 122193309
(2S)-2-[(3-chloro-4-hydroxybenzoyl)amino]-2-phenylacetic acid
CID 29046743

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine?
The IUPAC name of (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine (CID 172850169) is (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine.
What is the SMILES notation for (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine?
The canonical SMILES for (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine is NCCc1ccc(Cl)cc1.[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine?
The InChIKey is XYOHLRQCTGINHH-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H15N3O3.C8H10ClN/c17-14(18)11-7-4-8-12(9-11)15(20)19-13(16(21)22)10-5-2-1-3-6-10;9-8-3-1-7(2-4-8)5-6-10/h1-9,13H,(H3,17,18)(H,19,20)(H,21,22);1-4H,5-6,10H2/t13-;/m1./s1.
What are the key properties of (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine?
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine has a molecular weight of 452.94 g/mol, XLogP of 3.37, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 172850169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).